3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1H-quinolin-2-one

C15H20N2OS — CID 115664647

IUPAC3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1H-quinolin-2-one
SMILESCSC(C)(C)CNCc1cc2ccccc2[nH]c1=O
InChIInChI=1S/C15H20N2OS/c1-15(2,19-3)10-16-9-12-8-11-6-4-5-7-13(11)17-14(12)18/h4-8,16H,9-10H2,1-3H3,(H,17,18)
InChIKeyCIJDJMFQUPGTPL-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.76
Rot. Bonds5

About 3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1H-quinolin-2-one

3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1H-quinolin-2-one (PubChem CID 115664647) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1H-quinolin-2-one
PubChem CID115664647
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1H-quinolin-2-one
SMILESCSC(C)(C)CNCc1cc2ccccc2[nH]c1=O
InChIInChI=1S/C15H20N2OS/c1-15(2,19-3)10-16-9-12-8-11-6-4-5-7-13(11)17-14(12)18/h4-8,16H,9-10H2,1-3H3,(H,17,18)
InChIKeyCIJDJMFQUPGTPL-UHFFFAOYSA-N
XLogP2.76
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]-1H-quinolin-2-one
CID 103682882
3-[[(2-hydroxy-2-phenylpropyl)amino]methyl]-1H-quinolin-2-one
CID 111434717
3-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-1H-quinolin-2-one
CID 103839029
3-[(2-methylsulfanylpropylamino)methyl]-1H-quinolin-2-one
CID 115757730
3-[[(2,2-diethyl-4-hydroxybutyl)amino]methyl]-1H-quinolin-2-one
CID 111498735
3-[[[(2S)-2-hydroxypropyl]amino]methyl]-1H-quinolin-2-one
CID 93081788
3-[(2-methylbut-3-yn-2-ylamino)methyl]-1H-quinolin-2-one
CID 63999144
3-[(3-methylbut-2-enylamino)methyl]-1H-quinolin-2-one
CID 103527928
3-[(3-hydroxypropylamino)methyl]-1H-quinolin-2-one
CID 28715980
3-[(2-cyclopropylpropan-2-ylamino)methyl]-1H-quinolin-2-one
CID 103700259
3-[(2-hydroxyanilino)methyl]-1H-quinolin-2-one
CID 46950057
3-[(3-methylanilino)methyl]-1H-quinolin-2-one
CID 944018

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1H-quinolin-2-one?
The IUPAC name of 3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1H-quinolin-2-one (CID 115664647) is 3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1H-quinolin-2-one?
The canonical SMILES for 3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1H-quinolin-2-one is CSC(C)(C)CNCc1cc2ccccc2[nH]c1=O.
What is the InChIKey of 3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1H-quinolin-2-one?
The InChIKey is CIJDJMFQUPGTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-15(2,19-3)10-16-9-12-8-11-6-4-5-7-13(11)17-14(12)18/h4-8,16H,9-10H2,1-3H3,(H,17,18).
What are the key properties of 3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1H-quinolin-2-one?
3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1H-quinolin-2-one has a molecular weight of 276.40 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 115664647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).